2-Methyl-5-(6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl)pent-2-enoic acid

Details

• Internal ID: 29cb1c63-a6bc-42ba-abd1-ae9f44ca6b05
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methyl-5-(6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl)pent-2-enoic acid
• SMILES (Canonical): CC(=CCCC1(C2CCC(=C)C1C2)C)C(=O)O
• SMILES (Isomeric): CC(=CCCC1(C2CCC(=C)C1C2)C)C(=O)O
• InChI: InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17)
• InChI Key: SAMAJCLBXKAWIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.6556	65.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4225	42.25%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	-	0.2256	22.56%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7025	70.25%
P-glycoprotein inhibitior	-	0.9494	94.94%
P-glycoprotein substrate	-	0.8637	86.37%
CYP3A4 substrate	+	0.5715	57.15%
CYP2C9 substrate	-	0.5701	57.01%
CYP2D6 substrate	-	0.9160	91.60%
CYP3A4 inhibition	-	0.8135	81.35%
CYP2C9 inhibition	-	0.6630	66.30%
CYP2C19 inhibition	-	0.6624	66.24%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.8044	80.44%
CYP2C8 inhibition	-	0.8004	80.04%
CYP inhibitory promiscuity	-	0.8743	87.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5963	59.63%
Eye corrosion	-	0.9402	94.02%
Eye irritation	+	0.6765	67.65%
Skin irritation	-	0.5676	56.76%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5355	53.55%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7402	74.02%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5752	57.52%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7876	78.76%
Acute Oral Toxicity (c)	III	0.8315	83.15%
Estrogen receptor binding	-	0.7440	74.40%
Androgen receptor binding	+	0.5202	52.02%
Thyroid receptor binding	-	0.6951	69.51%
Glucocorticoid receptor binding	+	0.5583	55.83%
Aromatase binding	-	0.4865	48.65%
PPAR gamma	+	0.7914	79.14%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.81%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.85%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.54%	96.95%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 73153525
• LOTUS: LTS0038967
• wikiData: Q105248940